NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387071 |
1m6a   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m6a
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 106
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 2.172
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0404
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.0603
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DC 0.379 0.127 1 0 "[ ]"
1 2 DC 0.368 0.132 1 0 "[ ]"
2 1 DC 0.381 0.127 1 0 "[ ]"
2 2 DC 0.370 0.132 1 0 "[ ]"
3 1 DC 0.368 0.125 1 0 "[ ]"
3 2 DC 0.368 0.131 1 0 "[ ]"
4 1 DC 0.369 0.127 1 0 "[ ]"
4 2 DC 0.370 0.132 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DC H1' 1 1 DC H2' 2.650 2.440 2.860 2.861 2.861 2.861 0.001 1 0 "[ ]" 1
2 1 1 DC H1' 1 1 DC H2'' 2.360 2.080 2.640 2.256 2.256 2.256 . 0 0 "[ ]" 1
3 1 1 DC H1' 1 1 DC H6 3.550 2.950 4.150 3.702 3.702 3.702 . 0 0 "[ ]" 1
4 1 1 DC H1' 4 2 DC H1' 2.700 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1
5 1 1 DC H1' 4 2 DC H3' 4.700 3.200 4.700 4.827 4.827 4.827 0.127 1 0 "[ ]" 1
6 1 1 DC H1' 4 2 DC H4' 3.700 2.300 3.700 3.028 3.028 3.028 . 0 0 "[ ]" 1
7 1 1 DC H2' 1 1 DC H3' 2.620 2.370 2.870 2.269 2.269 2.269 0.101 1 0 "[ ]" 1
8 1 1 DC H2' 1 1 DC H6 3.000 2.700 3.300 2.928 2.928 2.928 . 0 0 "[ ]" 1
9 1 1 DC H2' 2 1 DC H41 3.700 2.300 3.700 2.857 2.857 2.857 . 0 0 "[ ]" 1
10 1 1 DC H2' 2 1 DC H42 3.700 2.300 3.700 3.056 3.056 3.056 . 0 0 "[ ]" 1
11 1 1 DC H2' 4 2 DC H1' 4.700 3.200 4.700 4.606 4.606 4.606 . 0 0 "[ ]" 1
12 1 1 DC H2' 4 2 DC H4' 4.700 3.300 34.700 5.129 5.129 5.129 . 0 0 "[ ]" 1
13 1 1 DC H2'' 1 1 DC H3' 2.890 2.740 3.040 2.922 2.922 2.922 . 0 0 "[ ]" 1
14 1 1 DC H2'' 1 1 DC H6 4.000 3.500 4.500 4.157 4.157 4.157 . 0 0 "[ ]" 1
15 1 1 DC H2'' 2 1 DC H41 4.700 3.300 4.700 4.054 4.054 4.054 . 0 0 "[ ]" 1
16 1 1 DC H2'' 2 1 DC H42 4.700 3.200 4.700 4.707 4.707 4.707 0.007 1 0 "[ ]" 1
17 1 1 DC H2'' 4 2 DC H1' 4.700 3.200 4.700 4.399 4.399 4.399 . 0 0 "[ ]" 1
18 1 1 DC H2'' 4 2 DC H4' 4.700 3.200 4.700 3.747 3.747 3.747 . 0 0 "[ ]" 1
19 1 1 DC H3' 1 1 DC H6 2.650 2.440 2.860 2.932 2.932 2.932 0.072 1 0 "[ ]" 1
20 1 1 DC H4' 4 2 DC H1' 3.700 2.300 3.700 3.701 3.701 3.701 0.001 1 0 "[ ]" 1
21 1 1 DC H41 2 1 DC H2' 3.700 2.300 3.700 2.857 2.857 2.857 . 0 0 "[ ]" 1
22 1 1 DC H41 2 1 DC H2'' 4.700 3.300 4.700 4.053 4.053 4.053 . 0 0 "[ ]" 1
23 1 1 DC H41 3 1 DC O2 1.740 . 1.840 1.840 1.840 1.840 0.000 1 0 "[ ]" 1
24 1 1 DC H42 2 1 DC H2' 3.700 2.300 3.700 3.057 3.057 3.057 . 0 0 "[ ]" 1
25 1 1 DC H42 2 1 DC H2'' 4.700 3.200 4.700 4.707 4.707 4.707 0.007 1 0 "[ ]" 1
26 1 1 DC H6 2 2 DC H41 4.200 4.200 34.200 4.323 4.323 4.323 . 0 0 "[ ]" 1
27 1 1 DC H6 2 2 DC H42 4.200 4.200 34.200 4.818 4.818 4.818 . 0 0 "[ ]" 1
28 1 1 DC H6 4 2 DC H1' 3.700 2.300 3.700 3.762 3.762 3.762 0.062 1 0 "[ ]" 1
29 1 1 DC N3 3 1 DC N3 2.760 2.660 2.860 2.786 2.786 2.786 . 0 0 "[ ]" 1
30 1 1 DC O2 3 1 DC H41 1.740 . 1.840 1.840 1.840 1.840 0.000 1 0 "[ ]" 1
31 1 2 DC H1' 1 2 DC H6 3.350 3.130 3.570 3.702 3.702 3.702 0.132 1 0 "[ ]" 1
32 1 2 DC H1' 4 1 DC H1' 2.700 . 2.700 2.354 2.354 2.354 . 0 0 "[ ]" 1
33 1 2 DC H1' 4 1 DC H2' 4.700 3.200 4.700 4.606 4.606 4.606 . 0 0 "[ ]" 1
34 1 2 DC H1' 4 1 DC H2'' 4.700 3.200 4.700 4.395 4.395 4.395 . 0 0 "[ ]" 1
35 1 2 DC H1' 4 1 DC H4' 3.700 2.300 3.700 3.699 3.699 3.699 . 0 0 "[ ]" 1
36 1 2 DC H1' 4 1 DC H6 3.700 2.300 3.700 3.764 3.764 3.764 0.064 1 0 "[ ]" 1
37 1 2 DC H3' 1 2 DC H6 2.570 2.420 2.720 2.766 2.766 2.766 0.046 1 0 "[ ]" 1
38 1 2 DC H3' 4 1 DC H1' 4.700 3.200 4.700 4.827 4.827 4.827 0.127 1 0 "[ ]" 1
39 1 2 DC H4' 4 1 DC H1' 3.700 2.300 3.700 3.028 3.028 3.028 . 0 0 "[ ]" 1
40 1 2 DC H4' 4 1 DC H2' 4.700 3.300 34.700 5.127 5.127 5.127 . 0 0 "[ ]" 1
41 1 2 DC H4' 4 1 DC H2'' 4.700 3.200 4.700 3.740 3.740 3.740 . 0 0 "[ ]" 1
42 1 2 DC H41 2 1 DC H6 4.200 4.200 34.200 4.323 4.323 4.323 . 0 0 "[ ]" 1
43 1 2 DC H42 2 1 DC H6 4.200 4.200 34.200 4.818 4.818 4.818 . 0 0 "[ ]" 1
44 2 1 DC H1' 2 1 DC H2' 2.650 2.440 2.860 2.860 2.860 2.860 . 1 0 "[ ]" 1
45 2 1 DC H1' 2 1 DC H2'' 2.360 2.080 2.640 2.255 2.255 2.255 . 0 0 "[ ]" 1
46 2 1 DC H1' 2 1 DC H6 3.550 2.950 4.150 3.702 3.702 3.702 . 0 0 "[ ]" 1
47 2 1 DC H1' 3 2 DC H1' 2.700 . 2.700 2.355 2.355 2.355 . 0 0 "[ ]" 1
48 2 1 DC H1' 3 2 DC H3' 4.700 3.200 4.700 4.827 4.827 4.827 0.127 1 0 "[ ]" 1
49 2 1 DC H1' 3 2 DC H4' 3.700 2.300 3.700 3.028 3.028 3.028 . 0 0 "[ ]" 1
50 2 1 DC H2' 2 1 DC H3' 2.620 2.370 2.870 2.268 2.268 2.268 0.102 1 0 "[ ]" 1
51 2 1 DC H2' 2 1 DC H6 3.000 2.700 3.300 2.927 2.927 2.927 . 0 0 "[ ]" 1
52 2 1 DC H2' 3 2 DC H1' 4.700 3.200 4.700 4.605 4.605 4.605 . 0 0 "[ ]" 1
53 2 1 DC H2' 3 2 DC H4' 4.700 3.300 34.700 5.127 5.127 5.127 . 0 0 "[ ]" 1
54 2 1 DC H2'' 2 1 DC H3' 2.890 2.740 3.040 2.922 2.922 2.922 . 0 0 "[ ]" 1
55 2 1 DC H2'' 2 1 DC H6 4.000 3.500 4.500 4.157 4.157 4.157 . 0 0 "[ ]" 1
56 2 1 DC H2'' 3 2 DC H1' 4.700 3.200 4.700 4.397 4.397 4.397 . 0 0 "[ ]" 1
57 2 1 DC H2'' 3 2 DC H4' 4.700 3.200 4.700 3.745 3.745 3.745 . 0 0 "[ ]" 1
58 2 1 DC H3' 2 1 DC H6 2.650 2.440 2.860 2.932 2.932 2.932 0.072 1 0 "[ ]" 1
59 2 1 DC H4' 3 2 DC H1' 3.700 2.300 3.700 3.700 3.700 3.700 0.000 1 0 "[ ]" 1
60 2 1 DC H41 4 1 DC O2 1.740 . 1.840 1.841 1.841 1.841 0.001 1 0 "[ ]" 1
61 2 1 DC H6 3 2 DC H1' 3.700 2.300 3.700 3.764 3.764 3.764 0.064 1 0 "[ ]" 1
62 2 1 DC N3 4 1 DC N3 2.760 2.660 2.860 2.784 2.784 2.784 . 0 0 "[ ]" 1
63 2 1 DC O2 4 1 DC H41 1.740 . 1.840 1.841 1.841 1.841 0.001 1 0 "[ ]" 1
64 2 2 DC H1' 2 2 DC H6 3.350 3.130 3.570 3.702 3.702 3.702 0.132 1 0 "[ ]" 1
65 2 2 DC H1' 3 1 DC H1' 2.700 . 2.700 2.356 2.356 2.356 . 0 0 "[ ]" 1
66 2 2 DC H1' 3 1 DC H2' 4.700 3.200 4.700 4.605 4.605 4.605 . 0 0 "[ ]" 1
67 2 2 DC H1' 3 1 DC H2'' 4.700 3.200 4.700 4.396 4.396 4.396 . 0 0 "[ ]" 1
68 2 2 DC H1' 3 1 DC H4' 3.700 2.300 3.700 3.700 3.700 3.700 . 0 0 "[ ]" 1
69 2 2 DC H1' 3 1 DC H6 3.700 2.300 3.700 3.767 3.767 3.767 0.067 1 0 "[ ]" 1
70 2 2 DC H3' 2 2 DC H6 2.570 2.420 2.720 2.765 2.765 2.765 0.045 1 0 "[ ]" 1
71 2 2 DC H3' 3 1 DC H1' 4.700 3.200 4.700 4.825 4.825 4.825 0.125 1 0 "[ ]" 1
72 2 2 DC H4' 3 1 DC H1' 3.700 2.300 3.700 3.028 3.028 3.028 . 0 0 "[ ]" 1
73 2 2 DC H4' 3 1 DC H2' 4.700 3.300 34.700 5.125 5.125 5.125 . 0 0 "[ ]" 1
74 2 2 DC H4' 3 1 DC H2'' 4.700 3.200 4.700 3.742 3.742 3.742 . 0 0 "[ ]" 1
75 3 1 DC H1' 3 1 DC H2' 2.650 2.440 2.860 2.859 2.859 2.859 . 0 0 "[ ]" 1
76 3 1 DC H1' 3 1 DC H2'' 2.360 2.080 2.640 2.255 2.255 2.255 . 0 0 "[ ]" 1
77 3 1 DC H1' 3 1 DC H6 3.550 2.950 4.150 3.701 3.701 3.701 . 0 0 "[ ]" 1
78 3 1 DC H2' 3 1 DC H3' 2.620 2.370 2.870 2.269 2.269 2.269 0.101 1 0 "[ ]" 1
79 3 1 DC H2' 3 1 DC H6 3.000 2.700 3.300 2.923 2.923 2.923 . 0 0 "[ ]" 1
80 3 1 DC H2' 4 1 DC H41 3.700 2.300 3.700 2.853 2.853 2.853 . 0 0 "[ ]" 1
81 3 1 DC H2' 4 1 DC H42 3.700 2.300 3.700 3.055 3.055 3.055 . 0 0 "[ ]" 1
82 3 1 DC H2'' 3 1 DC H3' 2.890 2.740 3.040 2.923 2.923 2.923 . 0 0 "[ ]" 1
83 3 1 DC H2'' 3 1 DC H6 4.000 3.500 4.500 4.152 4.152 4.152 . 0 0 "[ ]" 1
84 3 1 DC H2'' 4 1 DC H41 4.700 3.300 4.700 4.055 4.055 4.055 . 0 0 "[ ]" 1
85 3 1 DC H2'' 4 1 DC H42 4.700 3.200 4.700 4.709 4.709 4.709 0.009 1 0 "[ ]" 1
86 3 1 DC H3' 3 1 DC H6 2.650 2.440 2.860 2.915 2.915 2.915 0.055 1 0 "[ ]" 1
87 3 1 DC H41 4 1 DC H2' 3.700 2.300 3.700 2.851 2.851 2.851 . 0 0 "[ ]" 1
88 3 1 DC H41 4 1 DC H2'' 4.700 3.300 4.700 4.057 4.057 4.057 . 0 0 "[ ]" 1
89 3 1 DC H42 4 1 DC H2' 3.700 2.300 3.700 3.054 3.054 3.054 . 0 0 "[ ]" 1
90 3 1 DC H42 4 1 DC H2'' 4.700 3.200 4.700 4.710 4.710 4.710 0.010 1 0 "[ ]" 1
91 3 1 DC H6 4 2 DC H41 4.200 4.200 34.200 4.335 4.335 4.335 . 0 0 "[ ]" 1
92 3 1 DC H6 4 2 DC H42 4.200 4.200 34.200 4.829 4.829 4.829 . 0 0 "[ ]" 1
93 3 2 DC H1' 3 2 DC H6 3.350 3.130 3.570 3.701 3.701 3.701 0.131 1 0 "[ ]" 1
94 3 2 DC H3' 3 2 DC H6 2.570 2.420 2.720 2.766 2.766 2.766 0.046 1 0 "[ ]" 1
95 3 2 DC H41 4 1 DC H6 4.200 4.200 34.200 4.324 4.324 4.324 . 0 0 "[ ]" 1
96 3 2 DC H42 4 1 DC H6 4.200 4.200 34.200 4.817 4.817 4.817 . 0 0 "[ ]" 1
97 4 1 DC H1' 4 1 DC H2' 2.650 2.440 2.860 2.859 2.859 2.859 . 0 0 "[ ]" 1
98 4 1 DC H1' 4 1 DC H2'' 2.360 2.080 2.640 2.255 2.255 2.255 . 0 0 "[ ]" 1
99 4 1 DC H1' 4 1 DC H6 3.550 2.950 4.150 3.702 3.702 3.702 . 0 0 "[ ]" 1
100 4 1 DC H2' 4 1 DC H3' 2.620 2.370 2.870 2.284 2.284 2.284 0.086 1 0 "[ ]" 1
101 4 1 DC H2' 4 1 DC H6 3.000 2.700 3.300 2.934 2.934 2.934 . 0 0 "[ ]" 1
102 4 1 DC H2'' 4 1 DC H3' 2.890 2.740 3.040 2.929 2.929 2.929 . 0 0 "[ ]" 1
103 4 1 DC H2'' 4 1 DC H6 4.000 3.500 4.500 4.159 4.159 4.159 . 0 0 "[ ]" 1
104 4 1 DC H3' 4 1 DC H6 2.650 2.440 2.860 2.932 2.932 2.932 0.072 1 0 "[ ]" 1
105 4 2 DC H1' 4 2 DC H6 3.350 3.130 3.570 3.702 3.702 3.702 0.132 1 0 "[ ]" 1
106 4 2 DC H3' 4 2 DC H6 2.570 2.420 2.720 2.767 2.767 2.767 0.047 1 0 "[ ]" 1
stop_
save_
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